2-Methyl-2-nitrohexane C7H15NO2 structure

C7H15NO2 structure
Molecular Formula C7H15NO2
Average mass 145.199 Da
Density 0.9±0.1 g/cm3
Boiling Point 194.5±9.0 °C at 760 mmHg
Flash Point 61.2±11.5 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 29.1±3.0 dyne/cm
Molar Volume 156.9±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 194.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 61.2±11.5 °C
Index of Refraction: 1.429
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.71
ACD/KOC (pH 5.5): 440.86
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.71
ACD/KOC (pH 7.4): 440.86
Polar Surface Area: 46 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 156.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 386.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.43E-008 (Modified Grain method)
Subcooled liquid VP: 4.49E-007 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7029
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 404.73 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.28E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.651E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -11.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6024
Biowin2 (Non-Linear Model) : 0.7414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9623 (weeks )
Biowin4 (Primary Survey Model) : 3.7524 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4850
Biowin6 (MITI Non-Linear Model): 0.5758
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4143
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.99E-005 Pa (4.49E-007 mm Hg)
Log Koa (Koawin est ): 12.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0501 
Octanol/air (Koa) model: 0.796 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.644 
Mackay model : 0.8 
Octanol/air (Koa) model: 0.985 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.4768 E-12 cm3/molecule-sec
Half-Life = 2.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.671 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 783.8
Log Koc: 2.894 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.246 (BCF = 1.764)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.531E+009 hours (2.305E+008 days)
Half-Life from Model Lake : 6.034E+010 hours (2.514E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.85e-006 57.3 1000 
Water 32.4 360 1000 
Soil 67.6 720 1000 
Sediment 0.0688 3.24e+003 0 
Persistence Time: 626 hr

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